TY - JOUR
T1 - Uncovering the Mechanism Behind the Improved Stability of 2D Organic–Inorganic Hybrid Perovskites
AU - Shi, Zhiming
AU - Cao, Zhen
AU - Sun, XiaoJuan
AU - Jia, YuPing
AU - Li, DaBing
AU - Cavallo, Luigi
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from National Science Fund for Distinguished Young Scholars (61725403), King Abdullah University of Science and Technology (KAUST), Special Fund for Research on National Major Research Instruments (61827813), National Natural Science Foundation of China (61874118, 61574142, 61834008, and 61804152), Key Program of the International Partnership Program of CAS (181722KYSB20160015), Special Project for Inter-Government Collaboration of the State Key Research and Development Program (2016YFE0118400), Jilin Provincial Science & Technology Department (20180201026GX), CAS Interdisciplinary Innovation Team, Youth Innovation Promotion Association of CAS, CAS Research Instruments Development project, and CAS Pioneer Hundred Talents Program. For computer time, this research used the resources of the Supercomputing Laboratory at KAUST and National Supercomputing Center in Wuxi.
PY - 2019/3/21
Y1 - 2019/3/21
N2 - 2D organic-inorganic hybrid perovskites (OIHPs) may resolve the stability problem of bulk OIHPs. First-principles calculations are employed to investigate the mechanism behind their favorable material properties. Two processes are identified to play a critical role: First, the 2D structure supports additional distortions that enhance the intrinsic structural stability. Second, the surface terminations of 2D OIHPs suppress degradation effects due to humidity. Having uncovered the stabilization mechanism, 2D OIHPs are designed with optimal stability and favorable electronic properties.
AB - 2D organic-inorganic hybrid perovskites (OIHPs) may resolve the stability problem of bulk OIHPs. First-principles calculations are employed to investigate the mechanism behind their favorable material properties. Two processes are identified to play a critical role: First, the 2D structure supports additional distortions that enhance the intrinsic structural stability. Second, the surface terminations of 2D OIHPs suppress degradation effects due to humidity. Having uncovered the stabilization mechanism, 2D OIHPs are designed with optimal stability and favorable electronic properties.
UR - http://hdl.handle.net/10754/652957
UR - https://onlinelibrary.wiley.com/doi/full/10.1002/smll.201900462
UR - http://www.scopus.com/inward/record.url?scp=85063132779&partnerID=8YFLogxK
U2 - 10.1002/smll.201900462
DO - 10.1002/smll.201900462
M3 - Article
C2 - 30895732
SN - 1613-6810
VL - 15
SP - 1900462
JO - Small
JF - Small
IS - 16
ER -